2IG7

Crystal structure of Human Choline Kinase B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	52.657, 109.208, 157.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
Rwork	0.192
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.459
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.065	0.042	0.544
Number of reflections	93258	12607	853
<I/σ(I)>	13.4
Completeness [%]	77.3
Redundancy	6.4	7.2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	18% PEG3350, 0.2M ammonium dihydrogen phosphate, 0.1M HEPES, pH 7.0, vapor diffusion, sitting drop, temperature 291K